Information card for entry 4103438

Structure parameters

• Formula: C13 H9 Br F6 O2
• Calculated formula: C13 H9 Br F6 O2
• SMILES: BrC[C@]1(OC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Asymmetric Bromolactonization Using Amino-thiocarbamate Catalyst
• Authors of publication: Ling Zhou; Chong Kiat Tan; Xiaojian Jiang; Feng Chen; Ying-Yeung Yeung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15474 - 15476
• a: 7.4847 ± 0.0016 Å
• b: 7.9448 ± 0.0017 Å
• c: 23.465 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No